ethyl 4-[[4-amino-5-(2-methylbenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate

C20H25N5O3 — CID 10045499

IUPACethyl 4-[[4-amino-5-(2-methylbenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2ncc(C(=O)c3ccccc3C)c(N)n2)CC1
InChIInChI=1S/C20H25N5O3/c1-3-28-20(27)25-10-8-14(9-11-25)23-19-22-12-16(18(21)24-19)17(26)15-7-5-4-6-13(15)2/h4-7,12,14H,3,8-11H2,1-2H3,(H3,21,22,23,24)
InChIKeyKKFAWSRIYBKLKA-UHFFFAOYSA-N
MW383.45 g/mol
LogP2.63
Rot. Bonds5

About ethyl 4-[[4-amino-5-(2-methylbenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate

ethyl 4-[[4-amino-5-(2-methylbenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 10045499) has the molecular formula C20H25N5O3 and a molecular weight of 383.45 g/mol. Its IUPAC name is ethyl 4-[[4-amino-5-(2-methylbenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[4-amino-5-(2-methylbenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
PubChem CID10045499
Molecular FormulaC20H25N5O3
Molecular Weight383.45 g/mol
Exact Mass383.20
IUPAC Nameethyl 4-[[4-amino-5-(2-methylbenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2ncc(C(=O)c3ccccc3C)c(N)n2)CC1
InChIInChI=1S/C20H25N5O3/c1-3-28-20(27)25-10-8-14(9-11-25)23-19-22-12-16(18(21)24-19)17(26)15-7-5-4-6-13(15)2/h4-7,12,14H,3,8-11H2,1-2H3,(H3,21,22,23,24)
InChIKeyKKFAWSRIYBKLKA-UHFFFAOYSA-N
XLogP2.63
TPSA110.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-amino-5-(2-methylbenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[4-amino-5-(2-methylbenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 10045499) is ethyl 4-[[4-amino-5-(2-methylbenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[4-amino-5-(2-methylbenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[4-amino-5-(2-methylbenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(Nc2ncc(C(=O)c3ccccc3C)c(N)n2)CC1.
What is the InChIKey of ethyl 4-[[4-amino-5-(2-methylbenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is KKFAWSRIYBKLKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3/c1-3-28-20(27)25-10-8-14(9-11-25)23-19-22-12-16(18(21)24-19)17(26)15-7-5-4-6-13(15)2/h4-7,12,14H,3,8-11H2,1-2H3,(H3,21,22,23,24).
What are the key properties of ethyl 4-[[4-amino-5-(2-methylbenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
ethyl 4-[[4-amino-5-(2-methylbenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 383.45 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-amino-5-(2-methylbenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 10045499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).